acetic acid;butoxybenzene

C12H18O3 — CID 162338086

IUPACacetic acid;butoxybenzene
SMILESCC(=O)O.CCCCOc1ccccc1
InChIInChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-2(3)4/h4-8H,2-3,9H2,1H3;1H3,(H,3,4)
InChIKeyLOIIRTCAAWPLGU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.96
Rot. Bonds4

About acetic acid;butoxybenzene

acetic acid;butoxybenzene (PubChem CID 162338086) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is acetic acid;butoxybenzene.

Molecular Properties

Compound Nameacetic acid;butoxybenzene
PubChem CID162338086
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameacetic acid;butoxybenzene
SMILESCC(=O)O.CCCCOc1ccccc1
InChIInChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-2(3)4/h4-8H,2-3,9H2,1H3;1H3,(H,3,4)
InChIKeyLOIIRTCAAWPLGU-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butoxybenzene;2-ethoxyacetic acid
CID 174498357
butoxybenzene;propanal
CID 174367271
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
1,4-dibutoxybenzene;phenol
CID 174756360
pentoxybenzene;undecane
CID 174778179
butoxybenzene;methyl formate
CID 174933114
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
azane;pentoxybenzene;sulfuric acid
CID 173020031
1-phenoxytridecan-3-one
CID 63411817
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-phenoxyethyl pentadecanoate
CID 21424175

Frequently Asked Questions

What is the IUPAC name of acetic acid;butoxybenzene?
The IUPAC name of acetic acid;butoxybenzene (CID 162338086) is acetic acid;butoxybenzene.
What is the SMILES notation for acetic acid;butoxybenzene?
The canonical SMILES for acetic acid;butoxybenzene is CC(=O)O.CCCCOc1ccccc1.
What is the InChIKey of acetic acid;butoxybenzene?
The InChIKey is LOIIRTCAAWPLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H4O2/c1-2-3-9-11-10-7-5-4-6-8-10;1-2(3)4/h4-8H,2-3,9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;butoxybenzene?
acetic acid;butoxybenzene has a molecular weight of 210.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butoxybenzene is sourced from PubChem (CID 162338086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).